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MCEND: An open-source program for quantum electron-nuclear dynamics
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DOI：10.1016/j.cpc.2024.109405.png)
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摘要
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The software MCEND (Multi-Configuration Electron-Nuclear Dynamics) is a free open-source program package which simulates the quantum dynamics of electron-nuclei simultaneously for diatomic molecules. Its formulation, implementation, and usage are described in detail. MCEND uses a grid-based basis representation for the nuclei, and the electronic basis is derived from standard electronic structure basis sets on the nuclear grid. The wave function is represented as a sum over products of electronic and nuclear wave functions, thus capturing correlation effects between electrons, nuclei, and electrons and nuclei. The LiH molecule was used as an example for simulating the molecular properties such as the dipole moment and absorption spectrum.
Keyword:
Quantum dynamics
Electron-nuclear dynamics
Time-dependent Schr & ouml
dinger equation
期刊
IF:
3.4
论文数:
1.2W
被引数:
3.7W
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